N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride

C18H23ClN8O — CID 154895065

IUPACN-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride
SMILESCl.O=C(CCc1cc2n(n1)CCCNC2)NCc1nnnn1-c1ccccc1
InChIInChI=1S/C18H22N8O.ClH/c27-18(8-7-14-11-16-12-19-9-4-10-25(16)22-14)20-13-17-21-23-24-26(17)15-5-2-1-3-6-15;/h1-3,5-6,11,19H,4,7-10,12-13H2,(H,20,27);1H
InChIKeyGEWUOEFDHPKZBQ-UHFFFAOYSA-N
MW402.89 g/mol
LogP1.02
Rot. Bonds6

About N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride

N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride (PubChem CID 154895065) has the molecular formula C18H23ClN8O and a molecular weight of 402.89 g/mol. Its IUPAC name is N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride
PubChem CID154895065
Molecular FormulaC18H23ClN8O
Molecular Weight402.89 g/mol
Exact Mass402.17
IUPAC NameN-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride
SMILESCl.O=C(CCc1cc2n(n1)CCCNC2)NCc1nnnn1-c1ccccc1
InChIInChI=1S/C18H22N8O.ClH/c27-18(8-7-14-11-16-12-19-9-4-10-25(16)22-14)20-13-17-21-23-24-26(17)15-5-2-1-3-6-15;/h1-3,5-6,11,19H,4,7-10,12-13H2,(H,20,27);1H
InChIKeyGEWUOEFDHPKZBQ-UHFFFAOYSA-N
XLogP1.02
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1-benzylimidazol-2-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70711181
N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70711394
N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride
CID 154894179
N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-(5-thiophen-2-ylfuran-2-yl)propanamide;hydrochloride
CID 154896936
3-(1,3-benzodioxol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide;hydrochloride
CID 154897119
N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide;hydrochloride
CID 154893547
2-(2-chlorophenoxy)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide;hydrochloride
CID 154895981
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide;dihydrochloride
CID 154893788
N-[(1-phenyltetrazol-5-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131928193
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70736278
N,N-dimethyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 176890096
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide
CID 70720278

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride?
The IUPAC name of N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride (CID 154895065) is N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride?
The canonical SMILES for N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride is Cl.O=C(CCc1cc2n(n1)CCCNC2)NCc1nnnn1-c1ccccc1.
What is the InChIKey of N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride?
The InChIKey is GEWUOEFDHPKZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O.ClH/c27-18(8-7-14-11-16-12-19-9-4-10-25(16)22-14)20-13-17-21-23-24-26(17)15-5-2-1-3-6-15;/h1-3,5-6,11,19H,4,7-10,12-13H2,(H,20,27);1H.
What are the key properties of N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride?
N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride has a molecular weight of 402.89 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 154895065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).